2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid

C18H21NO4S — CID 167851701

IUPAC2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid
SMILESCc1cccc(C)c1CS(=O)(=O)NCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H21NO4S/c1-13-4-3-5-14(2)17(13)12-24(22,23)19-11-16-8-6-15(7-9-16)10-18(20)21/h3-9,19H,10-12H2,1-2H3,(H,20,21)
InChIKeyYUMXOEGUJFGLGA-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.55
Rot. Bonds7

About 2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid

2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid (PubChem CID 167851701) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid
PubChem CID167851701
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid
SMILESCc1cccc(C)c1CS(=O)(=O)NCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H21NO4S/c1-13-4-3-5-14(2)17(13)12-24(22,23)19-11-16-8-6-15(7-9-16)10-18(20)21/h3-9,19H,10-12H2,1-2H3,(H,20,21)
InChIKeyYUMXOEGUJFGLGA-UHFFFAOYSA-N
XLogP2.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2,6-dimethylanilino)methyl]phenyl]acetic acid
CID 103247796
2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]acetic acid
CID 103239796
N-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)methanesulfonamide
CID 38005786
2-[[4-(aminomethyl)phenyl]methylsulfamoyl]acetic acid
CID 81091134
2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid
CID 87676922
(2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid
CID 167770386
2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
CID 105345558
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
4-[(4-methylphenyl)methylsulfamoyl]butanoic acid
CID 28513518
N-[3-[[(2-methylphenyl)methylsulfonylamino]methyl]phenyl]acetamide
CID 131961898
2-[(4-hydroxyphenyl)methylsulfamoyl]acetic acid
CID 114331325
2-(4-sulfophenyl)acetic acid
CID 5205069

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid (CID 167851701) is 2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid is Cc1cccc(C)c1CS(=O)(=O)NCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid?
The InChIKey is YUMXOEGUJFGLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-4-3-5-14(2)17(13)12-24(22,23)19-11-16-8-6-15(7-9-16)10-18(20)21/h3-9,19H,10-12H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid?
2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid has a molecular weight of 347.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 167851701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).